Towards a chromatographic similarity index to establish localized quantitative structure-retention models for retention prediction: Use of retention factor ratio
Structural similarity in Quantitative Structure-Retention Relationships is evaluated. Reversed-phase, ion-exchange and hydrophilic interaction liquid chromatography modes are used. Modelling based on retention factor database filtering improves prediction accuracy by up to 8-fold. Modelling based on Tanimoto similarity database filtering improves prediction accuracy.